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CHEMBRIDGE-ZINC04756196

 MMsINC code: MMs00785518
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1CC2(CCC1(C)C2(C)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C17H25N3O2/c1-15(2)16(3)5-6-17(15,11-13(16)21)14(22)19-7-4-9-20-10-8-18-12-20/h8,10,12H,4-7,9,11H2,1-3H3,(H,19,22)/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -1.99344  SlogP: 2.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829091  Sterimol/B1: 2.3129  Sterimol/B2: 3.46608  Sterimol/B3: 4.56816
  Sterimol/B4: 5.96239  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 552.162  Positive charged surface: 395.954  Negative charged surface: 156.208  Volume: 307.75
  Hydrophobic surface: 408.534  Hydrophilic surface: 143.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.